4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]-N-diaminophosphorylpiperidine-1-carboxamide

C18H24FN8O4P — CID 142676026

IUPAC4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]-N-diaminophosphorylpiperidine-1-carboxamide
SMILESCOc1ccc(F)cc1C(=O)c1cnc(NC2CCN(C(=O)NP(N)(N)=O)CC2)nc1N
InChIInChI=1S/C18H24FN8O4P/c1-31-14-3-2-10(19)8-12(14)15(28)13-9-23-17(25-16(13)20)24-11-4-6-27(7-5-11)18(29)26-32(21,22)30/h2-3,8-9,11H,4-7H2,1H3,(H3,20,23,24,25)(H5,21,22,26,29,30)
InChIKeyUJPAJMFBMLEXAC-UHFFFAOYSA-N
MW466.41 g/mol
LogP1.05
Rot. Bonds6

About 4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]-N-diaminophosphorylpiperidine-1-carboxamide

4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]-N-diaminophosphorylpiperidine-1-carboxamide (PubChem CID 142676026) has the molecular formula C18H24FN8O4P and a molecular weight of 466.41 g/mol. Its IUPAC name is 4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]-N-diaminophosphorylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]-N-diaminophosphorylpiperidine-1-carboxamide
PubChem CID142676026
Molecular FormulaC18H24FN8O4P
Molecular Weight466.41 g/mol
Exact Mass466.16
IUPAC Name4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]-N-diaminophosphorylpiperidine-1-carboxamide
SMILESCOc1ccc(F)cc1C(=O)c1cnc(NC2CCN(C(=O)NP(N)(N)=O)CC2)nc1N
InChIInChI=1S/C18H24FN8O4P/c1-31-14-3-2-10(19)8-12(14)15(28)13-9-23-17(25-16(13)20)24-11-4-6-27(7-5-11)18(29)26-32(21,22)30/h2-3,8-9,11H,4-7H2,1H3,(H3,20,23,24,25)(H5,21,22,26,29,30)
InChIKeyUJPAJMFBMLEXAC-UHFFFAOYSA-N
XLogP1.05
TPSA191.58 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.41
LogP ≤ 51.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]-N-diaminophosphorylpiperidine-1-carboxamide with MolForge

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Related Compounds

propyl 4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 10094272
1-[4-[[4-amino-5-(2-methoxy-5-methylbenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone
CID 21070357
[4-amino-2-[[1-(4-chlorobutylsulfanyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone
CID 142928826
2-[4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-(diethylamino)acetaldehyde
CID 87885896
[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;[4-amino-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone
CID 160618643
1-[(3R)-3-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]propan-1-one;[4-amino-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone
CID 161104832
[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;[4-amino-2-[(1-propylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone
CID 159841410
[4-amino-2-[[1-(2-methylsulfonylethyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone
CID 158051535
1-[4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-(diethylamino)ethanone;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;2-(diethylamino)acetic acid
CID 160760394
1-[4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-(diethylamino)propan-1-one;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;3-(diethylamino)propanoic acid
CID 158797646
1-[4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-(diethylamino)ethanone;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;2-(diethylamino)acetic acid;methane
CID 158485049
2-[4-[[4-amino-5-(2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoacetamide
CID 141138886

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]-N-diaminophosphorylpiperidine-1-carboxamide?
The IUPAC name of 4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]-N-diaminophosphorylpiperidine-1-carboxamide (CID 142676026) is 4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]-N-diaminophosphorylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]-N-diaminophosphorylpiperidine-1-carboxamide?
The canonical SMILES for 4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]-N-diaminophosphorylpiperidine-1-carboxamide is COc1ccc(F)cc1C(=O)c1cnc(NC2CCN(C(=O)NP(N)(N)=O)CC2)nc1N.
What is the InChIKey of 4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]-N-diaminophosphorylpiperidine-1-carboxamide?
The InChIKey is UJPAJMFBMLEXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN8O4P/c1-31-14-3-2-10(19)8-12(14)15(28)13-9-23-17(25-16(13)20)24-11-4-6-27(7-5-11)18(29)26-32(21,22)30/h2-3,8-9,11H,4-7H2,1H3,(H3,20,23,24,25)(H5,21,22,26,29,30).
What are the key properties of 4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]-N-diaminophosphorylpiperidine-1-carboxamide?
4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]-N-diaminophosphorylpiperidine-1-carboxamide has a molecular weight of 466.41 g/mol, XLogP of 1.05, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]-N-diaminophosphorylpiperidine-1-carboxamide is sourced from PubChem (CID 142676026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).